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Theory of the charge recombination reaction rate in dye sensitised solar cells

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Maggio, Emanuele (2013) Theory of the charge recombination reaction rate in dye sensitised solar cells. PhD thesis, University of Warwick.

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Official URL: http://webcat.warwick.ac.uk/record=b2688870~S1

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Abstract

In this thesis we present a theoretical approach to the study of the charge
recombination reaction in dye sensitised solar cells. An expression for the charge
transfer rate at the semiconductor-molecule interface has been derived in chapter 2,
within the theoretical framework of the non-adiabatic electron transfer.
Computational procedures are presented in chapters 3 and 4 for realistic systems and
the comparison with experimental data is reported. In chapter 5 we explore some
strategies to impede the charge recombination reaction and we assess the impact of
lattice defects on these strategies. In chapters 6 and 7 we present two innovative
approaches to minimise the charge recombination rate, based on the partitioning
scheme applied in chapter 2. We then suggest alternative designs for the molecular
sensitiser and test the rationale of the strategies proposed with calculations of
realistic systems at the Density Functional level of theory. A phenomenological
model of the electron at the semiconductor-solvent interface is presented in chapter 8
to test one of the assumptions underpinning the theoretical scheme.

Item Type: Thesis (PhD)
Subjects: Q Science > QC Physics
Q Science > QD Chemistry
T Technology > TK Electrical engineering. Electronics Nuclear engineering
Library of Congress Subject Headings (LCSH): Charge transfer, Dye-sensitized solar cells, Density functionals
Official Date: September 2013
Dates:
DateEvent
September 2013Submitted
Institution: University of Warwick
Theses Department: Department of Chemistry; Centre for Scientific Computing
Thesis Type: PhD
Publication Status: Unpublished
Supervisor(s)/Advisor: Troisi, Alessandro
Sponsors: Engineering and Physical Sciences Research Council (EPSRC)
Extent: ix, 191 leaves.
Language: eng

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